ergo
integrals_2el_layer.h
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1 /* Ergo, version 3.8, a program for linear scaling electronic structure
2  * calculations.
3  * Copyright (C) 2019 Elias Rudberg, Emanuel H. Rubensson, Pawel Salek,
4  * and Anastasia Kruchinina.
5  *
6  * This program is free software: you can redistribute it and/or modify
7  * it under the terms of the GNU General Public License as published by
8  * the Free Software Foundation, either version 3 of the License, or
9  * (at your option) any later version.
10  *
11  * This program is distributed in the hope that it will be useful,
12  * but WITHOUT ANY WARRANTY; without even the implied warranty of
13  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
14  * GNU General Public License for more details.
15  *
16  * You should have received a copy of the GNU General Public License
17  * along with this program. If not, see <http://www.gnu.org/licenses/>.
18  *
19  * Primary academic reference:
20  * Ergo: An open-source program for linear-scaling electronic structure
21  * calculations,
22  * Elias Rudberg, Emanuel H. Rubensson, Pawel Salek, and Anastasia
23  * Kruchinina,
24  * SoftwareX 7, 107 (2018),
25  * <http://dx.doi.org/10.1016/j.softx.2018.03.005>
26  *
27  * For further information about Ergo, see <http://www.ergoscf.org>.
28  */
29 
38 #ifndef INTEGRALS_2EL_LAYER_HEADER
39 #define INTEGRALS_2EL_LAYER_HEADER
40 
41 #include "integral_info.h"
42 #include "basisinfo.h"
43 #include "integrals_2el.h"
44 
45 int compute_2e_matrix_exchange(const BasisInfoStruct & basisInfo,
46  const IntegralInfo & integralInfo,
47  const JK::ExchWeights & CAM_params,
48  ergo_real* K,
49  ergo_real* dens,
50  ergo_real threshold);
51 
52 int compute_2e_matrix_coulomb(const BasisInfoStruct & basisInfo,
53  const IntegralInfo & integralInfo,
54  ergo_real* J,
55  ergo_real* dens,
56  const JK::Params& J_K_params);
57 
58 #endif
JK::Params::threshold_K
ergo_real threshold_K
Definition: integrals_2el.h:48
compute_K_by_boxes_dense
int compute_K_by_boxes_dense(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params_in, const JK::Params &J_K_params, ergo_real *K_dense, const ergo_real *D_dense, int symmetryFlag)
Definition: integrals_2el_K.cc:1161
memorymanag.h
Memory allocation/deallocation routines.
LOG_CAT_ERROR
#define LOG_CAT_ERROR
Definition: output.h:47
ergo_real
double ergo_real
Definition: realtype.h:69
BasisInfoStruct
Definition: basisinfo.h:112
JK::Params
Definition: integrals_2el.h:45
compute_2e_matrix_exchange
int compute_2e_matrix_exchange(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, ergo_real *K, ergo_real *dens, ergo_real threshold)
Definition: integrals_2el_layer.cc:52
IntegralInfo
Contains coefficients needed for quick integral evaluation.
Definition: integral_info.h:94
compute_2e_matrix_exchange
int compute_2e_matrix_exchange(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::ExchWeights &CAM_params, ergo_real *K, ergo_real *dens, ergo_real threshold)
Definition: integrals_2el_layer.cc:52
integrals_2el_boxed.h
Code for 2-electron integrals, computation of Coulomb (J) and HF exchange (K) matrices using a single...
integral_info.h
Defines IntegralInfo object, providing the coefficients needed for integral evaluation.
utilities.h
Basic OS access utilities.
LOG_CAT_INFO
#define LOG_CAT_INFO
Definition: output.h:49
integrals_2el_J.h
Code for computing the Coulomb matrix J.
basisinfo.h
Code for setting up basis functions starting from shells.
integrals_2el.h
Parameters related to integral evaluation.
LOG_AREA_INTEGRALS
#define LOG_AREA_INTEGRALS
Definition: output.h:60
JK::ExchWeights
Definition: integral_info.h:148
compute_2e_matrix_coulomb
int compute_2e_matrix_coulomb(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real *J, ergo_real *dens, const JK::Params &J_K_params)
Definition: integrals_2el_layer.cc:73
integrals_2el_layer.h
Functions for computing dense Coulomb and HF exchange matrices.
do_output
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
compute_J_by_boxes
int compute_J_by_boxes(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, const JK::Params &J_K_params, ergo_real *J, const ergo_real *dens)
Definition: integrals_2el_J.cc:1728
compute_2e_matrix_coulomb
int compute_2e_matrix_coulomb(const BasisInfoStruct &basisInfo, const IntegralInfo &integralInfo, ergo_real *J, ergo_real *dens, const JK::Params &J_K_params)
Definition: integrals_2el_layer.cc:73
integrals_2el_K.h
Code for computing the Hartree-Fock exchange matrix K.
output.h
Functionality for writing output messages to a text file.